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physics.chem-ph2026
Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating
Minakshi Verma, Peter Benner, Feliks Nüske
We present an approach to analyze long-timescale kinetics of molecular dynamics simulations - meta-stable states and transition timescales - by a tensor-based approximation of the…
physics.chem-ph2019★ 35 cited
Coarse-graining Molecular Systems by Spectral Matching
Feliks Nüske, Lorenzo Boninsegna, Cecilia Clementi
Coarse-graining has become an area of tremendous importance within many different research fields. For molecular simulation, coarse-graining bears the promise of finding simplified…